# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2408530'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2024-12-09 deposited with the CCDC.	2025-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H54 N4 O2 P2 Se2 Zn2'
_chemical_formula_sum            'C40 H54 N4 O2 P2 Se2 Zn2'
_chemical_formula_weight         973.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3838(5)
_cell_length_b                   11.5142(4)
_cell_length_c                   15.4241(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.6260(10)
_cell_angle_gamma                90
_cell_volume                     2107.37(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    41324
_cell_measurement_theta_min      2.242
_cell_measurement_theta_max      27.121

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.980
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41324
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.242
_diffrn_reflns_theta_max         27.121
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4650
_reflns_number_gt                3376
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    WINGX
_computing_publication_material  'ORTEP III'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+0.9735P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4650
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0607
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.54392(2) 0.73678(2) 0.52398(2) 0.04252(10) Uani 1 1 d . . . . .
Zn1 Zn 0.71556(3) 0.59413(3) 0.53702(2) 0.03816(10) Uani 1 1 d . . . . .
P1 P 0.38122(6) 0.66630(6) 0.52294(5) 0.03207(16) Uani 1 1 d . . . . .
N1 N 0.67371(19) 0.43028(18) 0.55246(14) 0.0354(5) Uani 1 1 d . . . . .
N2 N 0.79299(19) 0.58749(19) 0.68407(15) 0.0411(6) Uani 1 1 d . . . . .
O1 O 0.9785(2) 0.7469(2) 0.73885(18) 0.0819(8) Uani 1 1 d . . . . .
C15 C 0.2872(2) 0.7912(2) 0.50852(18) 0.0351(6) Uani 1 1 d . . . . .
C9 C 0.3834(2) 0.6015(2) 0.62994(18) 0.0351(6) Uani 1 1 d . . . . .
C1 C 0.7975(2) 0.6712(3) 0.4595(2) 0.0445(7) Uani 1 1 d . . . . .
H1A H 0.743048 0.701040 0.405758 0.053 Uiso 1 1 calc R U . . .
H1B H 0.839160 0.736761 0.492163 0.053 Uiso 1 1 calc R U . . .
C3 C 0.7016(3) 0.3946(2) 0.64777(18) 0.0424(7) Uani 1 1 d . . . . .
H3A H 0.769783 0.348177 0.663098 0.051 Uiso 1 1 calc R U . . .
H3B H 0.641010 0.347491 0.657245 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4325(2) 0.4928(2) 0.6523(2) 0.0422(7) Uani 1 1 d . . . . .
H14 H 0.464723 0.455027 0.612466 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3245(3) 0.9040(2) 0.5220(2) 0.0465(7) Uani 1 1 d . . . . .
H16 H 0.401416 0.919233 0.541012 0.056 Uiso 1 1 calc R U . . .
C20 C 0.1730(2) 0.7706(3) 0.4802(2) 0.0493(8) Uani 1 1 d . . . . .
H20 H 0.146518 0.694651 0.471881 0.059 Uiso 1 1 calc R U . . .
C10 C 0.3367(3) 0.6556(3) 0.6910(2) 0.0501(8) Uani 1 1 d . . . . .
H10 H 0.304059 0.728628 0.677505 0.060 Uiso 1 1 calc R U . . .
C12 C 0.3875(3) 0.4954(3) 0.7928(2) 0.0549(8) Uani 1 1 d . . . . .
H12 H 0.389442 0.460332 0.847577 0.066 Uiso 1 1 calc R U . . .
C13 C 0.4337(3) 0.4407(3) 0.7330(2) 0.0513(8) Uani 1 1 d . . . . .
H13 H 0.466216 0.367761 0.747071 0.062 Uiso 1 1 calc R U . . .
C4 C 0.7187(3) 0.5011(3) 0.70826(19) 0.0460(7) Uani 1 1 d . . . . .
H4A H 0.646078 0.536558 0.703361 0.055 Uiso 1 1 calc R U . . .
H4B H 0.751144 0.477525 0.770675 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3381(3) 0.6027(3) 0.7713(2) 0.0599(9) Uani 1 1 d . . . . .
H11 H 0.305555 0.639588 0.811213 0.072 Uiso 1 1 calc R U . . .
C5 C 0.7876(3) 0.6976(3) 0.7323(2) 0.0544(9) Uani 1 1 d . . . . .
H5A H 0.809143 0.683850 0.797028 0.065 Uiso 1 1 calc R U . . .
H5B H 0.711043 0.727296 0.714203 0.065 Uiso 1 1 calc R U . . .
C7 C 0.9114(2) 0.5481(3) 0.7106(2) 0.0565(9) Uani 1 1 d . . . . .
H7A H 0.917982 0.479463 0.676002 0.068 Uiso 1 1 calc R U . . .
H7B H 0.933787 0.527096 0.774185 0.068 Uiso 1 1 calc R U . . .
C17 C 0.2489(3) 0.9950(3) 0.5075(2) 0.0604(9) Uani 1 1 d . . . . .
H17 H 0.274954 1.070912 0.517740 0.072 Uiso 1 1 calc R U . . .
C19 C 0.0972(3) 0.8617(3) 0.4641(2) 0.0635(10) Uani 1 1 d . . . . .
H19 H 0.020177 0.847245 0.443896 0.076 Uiso 1 1 calc R U . . .
C6 C 0.8656(3) 0.7852(3) 0.7102(3) 0.0722(11) Uani 1 1 d . . . . .
H6A H 0.843748 0.798474 0.645395 0.087 Uiso 1 1 calc R U . . .
H6B H 0.859158 0.858271 0.739600 0.087 Uiso 1 1 calc R U . . .
C2 C 0.8786(3) 0.5915(3) 0.4311(2) 0.0676(10) Uani 1 1 d . . . . .
H2A H 0.932036 0.560486 0.483962 0.101 Uiso 1 1 calc R U . . .
H2B H 0.917666 0.634555 0.396099 0.101 Uiso 1 1 calc R U . . .
H2C H 0.837370 0.529056 0.395314 0.101 Uiso 1 1 calc R U . . .
C18 C 0.1365(3) 0.9736(3) 0.4783(3) 0.0650(10) Uani 1 1 d . . . . .
H18 H 0.085783 1.035171 0.467732 0.078 Uiso 1 1 calc R U . . .
C8 C 0.9887(3) 0.6410(4) 0.6947(3) 0.0740(11) Uani 1 1 d . . . . .
H8A H 1.065916 0.613793 0.716169 0.089 Uiso 1 1 calc R U . . .
H8B H 0.971857 0.654986 0.630146 0.089 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 P1 2.1680(8) . ?
Se1 Zn1 2.6479(4) . ?
Zn1 C1 1.985(3) . ?
Zn1 N1 1.989(2) . ?
Zn1 N2 2.197(2) . ?
P1 N1 1.612(2) 3_666 ?
P1 C9 1.804(3) . ?
P1 C15 1.824(3) . ?
N1 C3 1.469(3) . ?
N2 C4 1.474(4) . ?
N2 C7 1.476(4) . ?
N2 C5 1.482(3) . ?
O1 C6 1.411(4) . ?
O1 C8 1.420(4) . ?
C15 C16 1.375(4) . ?
C15 C20 1.376(4) . ?
C9 C10 1.386(4) . ?
C9 C14 1.391(4) . ?
C1 C2 1.514(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 C4 1.519(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C14 C13 1.379(4) . ?
C14 H14 0.9300 . ?
C16 C17 1.379(4) . ?
C16 H16 0.9300 . ?
C20 C19 1.381(4) . ?
C20 H20 0.9300 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9300 . ?
C12 C13 1.370(4) . ?
C12 C11 1.376(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C11 H11 0.9300 . ?
C5 C6 1.502(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C8 1.502(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C17 C18 1.357(5) . ?
C17 H17 0.9300 . ?
C19 C18 1.373(5) . ?
C19 H19 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C18 H18 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Se1 Zn1 119.51(2) . . ?
C1 Zn1 N1 133.78(11) . . ?
C1 Zn1 N2 119.34(11) . . ?
N1 Zn1 N2 83.98(9) . . ?
C1 Zn1 Se1 102.39(8) . . ?
N1 Zn1 Se1 111.50(7) . . ?
N2 Zn1 Se1 101.76(6) . . ?
N1 P1 C9 105.50(12) 3_666 . ?
N1 P1 C15 109.45(12) 3_666 . ?
C9 P1 C15 106.24(13) . . ?
N1 P1 Se1 117.58(9) 3_666 . ?
C9 P1 Se1 112.17(9) . . ?
C15 P1 Se1 105.40(9) . . ?
C3 N1 P1 117.31(17) . 3_666 ?
C3 N1 Zn1 112.98(16) . . ?
P1 N1 Zn1 129.68(13) 3_666 . ?
C4 N2 C7 111.4(2) . . ?
C4 N2 C5 109.2(2) . . ?
C7 N2 C5 107.9(2) . . ?
C4 N2 Zn1 99.51(16) . . ?
C7 N2 Zn1 113.74(18) . . ?
C5 N2 Zn1 114.80(18) . . ?
C6 O1 C8 109.5(3) . . ?
C16 C15 C20 118.7(3) . . ?
C16 C15 P1 123.5(2) . . ?
C20 C15 P1 117.7(2) . . ?
C10 C9 C14 118.3(3) . . ?
C10 C9 P1 122.4(2) . . ?
C14 C9 P1 119.3(2) . . ?
C2 C1 Zn1 113.5(2) . . ?
C2 C1 H1A 108.9 . . ?
Zn1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
Zn1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
N1 C3 C4 109.9(2) . . ?
N1 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C13 C14 C9 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C15 C20 C19 120.7(3) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
N2 C4 C3 112.1(2) . . ?
N2 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
N2 C5 C6 109.6(3) . . ?
N2 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
N2 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N2 C7 C8 111.4(3) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C19 C20 119.5(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
O1 C6 C5 111.3(3) . . ?
O1 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
O1 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
O1 C8 C7 112.6(3) . . ?
O1 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
O1 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 P1 C15 C16 -143.4(2) 3_666 . . . ?
C9 P1 C15 C16 103.2(3) . . . . ?
Se1 P1 C15 C16 -16.0(3) . . . . ?
N1 P1 C15 C20 34.8(3) 3_666 . . . ?
C9 P1 C15 C20 -78.7(3) . . . . ?
Se1 P1 C15 C20 162.1(2) . . . . ?
N1 P1 C9 C10 -126.6(2) 3_666 . . . ?
C15 P1 C9 C10 -10.5(3) . . . . ?
Se1 P1 C9 C10 104.2(2) . . . . ?
N1 P1 C9 C14 52.8(2) 3_666 . . . ?
C15 P1 C9 C14 168.9(2) . . . . ?
Se1 P1 C9 C14 -76.4(2) . . . . ?
P1 N1 C3 C4 -163.2(2) 3_666 . . . ?
Zn1 N1 C3 C4 18.5(3) . . . . ?
C10 C9 C14 C13 0.4(4) . . . . ?
P1 C9 C14 C13 -179.0(2) . . . . ?
C20 C15 C16 C17 0.1(5) . . . . ?
P1 C15 C16 C17 178.2(2) . . . . ?
C16 C15 C20 C19 1.1(5) . . . . ?
P1 C15 C20 C19 -177.1(3) . . . . ?
C14 C9 C10 C11 -0.5(5) . . . . ?
P1 C9 C10 C11 178.8(3) . . . . ?
C11 C12 C13 C14 0.9(5) . . . . ?
C9 C14 C13 C12 -0.5(5) . . . . ?
C7 N2 C4 C3 -72.3(3) . . . . ?
C5 N2 C4 C3 168.6(2) . . . . ?
Zn1 N2 C4 C3 48.0(2) . . . . ?
N1 C3 C4 N2 -47.8(3) . . . . ?
C13 C12 C11 C10 -1.0(5) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C4 N2 C5 C6 178.4(3) . . . . ?
C7 N2 C5 C6 57.1(3) . . . . ?
Zn1 N2 C5 C6 -70.9(3) . . . . ?
C4 N2 C7 C8 -174.2(3) . . . . ?
C5 N2 C7 C8 -54.3(4) . . . . ?
Zn1 N2 C7 C8 74.3(3) . . . . ?
C15 C16 C17 C18 -1.1(5) . . . . ?
C15 C20 C19 C18 -1.3(5) . . . . ?
C8 O1 C6 C5 60.1(4) . . . . ?
N2 C5 C6 O1 -61.7(4) . . . . ?
C16 C17 C18 C19 0.9(6) . . . . ?
C20 C19 C18 C17 0.2(6) . . . . ?
C6 O1 C8 C7 -56.9(4) . . . . ?
N2 C7 C8 O1 55.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C14 H14 Se1 0.93 3.03 3.862(3) 149.6 3_666 yes
C16 H16 Se1 0.93 2.80 3.324(3) 116.4 . yes
C5 H5B Se1 0.97 3.07 3.753(3) 128.6 . yes
C14 H14 Se1 0.93 3.03 3.862(3) 149.6 3_666 yes
C16 H16 Se1 0.93 2.80 3.324(3) 116.4 . yes
C5 H5B Se1 0.97 3.07 3.753(3) 128.6 . yes

_refine_diff_density_max         0.314
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.067

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2408531'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2024-12-09 deposited with the CCDC.	2025-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H54 N4 O2 P2 S2 Zn2'
_chemical_formula_sum            'C40 H54 N4 O2 P2 S2 Zn2'
_chemical_formula_weight         879.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2096(7)
_cell_length_b                   11.4911(8)
_cell_length_c                   15.4394(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.070(2)
_cell_angle_gamma                90
_cell_volume                     2070.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    46643
_cell_measurement_theta_min      2.487
_cell_measurement_theta_max      27.146

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.375
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46643
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.487
_diffrn_reflns_theta_max         27.146
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4584
_reflns_number_gt                3728
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    WINGX
_computing_publication_material  'ORTEP III'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+1.5392P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4584
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.21286(3) 0.09459(3) -0.03985(2) 0.04106(11) Uani 1 1 d . . . . .
S1 S -0.04330(6) 0.22744(6) -0.03112(5) 0.04473(18) Uani 1 1 d . . . . .
P1 P 0.11234(6) 0.16434(6) -0.02502(4) 0.03412(15) Uani 1 1 d . . . . .
O1 O 0.4803(3) -0.2446(3) 0.2447(2) 0.0938(10) Uani 1 1 d . . . . .
N1 N 0.1692(2) 0.06980(18) 0.05175(14) 0.0387(5) Uani 1 1 d . . . . .
N2 N 0.2931(2) -0.0839(2) 0.18750(16) 0.0444(5) Uani 1 1 d . . . . .
C1 C -0.2959(3) 0.1745(3) 0.0357(2) 0.0494(7) Uani 1 1 d . . . . .
H1A H -0.240562 0.205375 0.089353 0.059 Uiso 1 1 calc R U . . .
H1B H -0.338138 0.239629 0.001854 0.059 Uiso 1 1 calc R U . . .
C2 C -0.3785(3) 0.0961(4) 0.0646(3) 0.0726(10) Uani 1 1 d . . . . .
H2A H -0.432003 0.062939 0.011921 0.109 Uiso 1 1 calc R U . . .
H2B H -0.419217 0.140770 0.097719 0.109 Uiso 1 1 calc R U . . .
H2C H -0.336608 0.034967 0.102444 0.109 Uiso 1 1 calc R U . . .
C3 C 0.2003(3) 0.1093(3) 0.14674(18) 0.0455(6) Uani 1 1 d . . . . .
H3A H 0.139494 0.157560 0.155873 0.055 Uiso 1 1 calc R U . . .
H3B H 0.269642 0.155761 0.160177 0.055 Uiso 1 1 calc R U . . .
C4 C 0.2196(3) 0.0048(3) 0.21037(19) 0.0494(7) Uani 1 1 d . . . . .
H4A H 0.254553 0.031025 0.272033 0.059 Uiso 1 1 calc R U . . .
H4B H 0.146089 -0.029738 0.207534 0.059 Uiso 1 1 calc R U . . .
C5 C 0.4139(3) -0.0463(3) 0.2131(2) 0.0589(8) Uani 1 1 d . . . . .
H5A H 0.437794 -0.023849 0.276407 0.071 Uiso 1 1 calc R U . . .
H5B H 0.420768 0.021297 0.177439 0.071 Uiso 1 1 calc R U . . .
C6 C 0.4915(3) -0.1409(4) 0.1983(3) 0.0796(12) Uani 1 1 d . . . . .
H6A H 0.473281 -0.157052 0.133925 0.096 Uiso 1 1 calc R U . . .
H6B H 0.570250 -0.114245 0.219166 0.096 Uiso 1 1 calc R U . . .
C7 C 0.2869(3) -0.1923(3) 0.2358(2) 0.0584(8) Uani 1 1 d . . . . .
H7A H 0.208899 -0.221328 0.217268 0.070 Uiso 1 1 calc R U . . .
H7B H 0.308401 -0.177299 0.300483 0.070 Uiso 1 1 calc R U . . .
C8 C 0.3651(4) -0.2817(3) 0.2163(3) 0.0756(11) Uani 1 1 d . . . . .
H8A H 0.357915 -0.353570 0.247156 0.091 Uiso 1 1 calc R U . . .
H8B H 0.342723 -0.297352 0.151724 0.091 Uiso 1 1 calc R U . . .
C9 C 0.1141(2) 0.0979(2) -0.13085(17) 0.0377(5) Uani 1 1 d . . . . .
C10 C 0.0691(2) -0.0129(3) -0.15162(19) 0.0440(6) Uani 1 1 d . . . . .
H10 H 0.037576 -0.051201 -0.111534 0.053 Uiso 1 1 calc R U . . .
C11 C 0.0706(3) -0.0671(3) -0.2310(2) 0.0529(7) Uani 1 1 d . . . . .
H11 H 0.041716 -0.142106 -0.243444 0.063 Uiso 1 1 calc R U . . .
C12 C 0.1148(3) -0.0101(3) -0.2919(2) 0.0586(8) Uani 1 1 d . . . . .
H12 H 0.114191 -0.045761 -0.346147 0.070 Uiso 1 1 calc R U . . .
C13 C 0.1595(3) 0.0989(3) -0.2721(2) 0.0629(9) Uani 1 1 d . . . . .
H13 H 0.190142 0.136836 -0.312844 0.076 Uiso 1 1 calc R U . . .
C14 C 0.1598(3) 0.1538(3) -0.1924(2) 0.0539(8) Uani 1 1 d . . . . .
H14 H 0.190545 0.228158 -0.179841 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2061(2) 0.2901(2) -0.01030(17) 0.0388(6) Uani 1 1 d . . . . .
C16 C 0.3236(3) 0.2713(3) 0.0162(2) 0.0562(8) Uani 1 1 d . . . . .
H16 H 0.351789 0.195612 0.023942 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3985(3) 0.3630(3) 0.0310(3) 0.0700(10) Uani 1 1 d . . . . .
H17 H 0.477045 0.349488 0.048675 0.084 Uiso 1 1 calc R U . . .
C18 C 0.3571(3) 0.4751(3) 0.0196(3) 0.0720(10) Uani 1 1 d . . . . .
H18 H 0.407872 0.537429 0.029470 0.086 Uiso 1 1 calc R U . . .
C19 C 0.2422(3) 0.4950(3) -0.0061(3) 0.0637(9) Uani 1 1 d . . . . .
H19 H 0.214966 0.570979 -0.013769 0.076 Uiso 1 1 calc R U . . .
C20 C 0.1657(3) 0.4034(3) -0.0210(2) 0.0479(7) Uani 1 1 d . . . . .
H20 H 0.087294 0.417798 -0.038138 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C1 1.981(3) . ?
Zn1 N1 1.986(2) 3 ?
Zn1 N2 2.205(2) 3 ?
Zn1 S1 2.5437(8) . ?
S1 P1 2.0102(10) . ?
P1 N1 1.608(2) . ?
P1 C9 1.809(3) . ?
P1 C15 1.816(3) . ?
O1 C8 1.410(5) . ?
O1 C6 1.419(5) . ?
N1 C3 1.474(3) . ?
N2 C7 1.465(4) . ?
N2 C4 1.468(4) . ?
N2 C5 1.475(4) . ?
C1 C2 1.513(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.526(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.502(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.493(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.387(4) . ?
C9 C14 1.392(4) . ?
C10 C11 1.379(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.365(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.385(4) . ?
C15 C16 1.388(4) . ?
C16 C17 1.369(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.360(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Zn1 N1 133.85(11) . 3 ?
C1 Zn1 N2 119.06(12) . 3 ?
N1 Zn1 N2 84.33(9) 3 3 ?
C1 Zn1 S1 103.89(9) . . ?
N1 Zn1 S1 109.85(7) 3 . ?
N2 Zn1 S1 101.29(6) 3 . ?
P1 S1 Zn1 121.97(4) . . ?
N1 P1 C9 105.28(12) . . ?
N1 P1 C15 108.98(12) . . ?
C9 P1 C15 105.91(12) . . ?
N1 P1 S1 118.44(9) . . ?
C9 P1 S1 111.82(9) . . ?
C15 P1 S1 105.76(10) . . ?
C8 O1 C6 109.4(3) . . ?
C3 N1 P1 117.05(18) . . ?
C3 N1 Zn1 112.77(17) . 3 ?
P1 N1 Zn1 130.11(13) . 3 ?
C7 N2 C4 110.0(2) . . ?
C7 N2 C5 108.0(2) . . ?
C4 N2 C5 111.5(3) . . ?
C7 N2 Zn1 113.94(19) . 3 ?
C4 N2 Zn1 99.79(16) . 3 ?
C5 N2 Zn1 113.49(19) . 3 ?
C2 C1 Zn1 113.5(2) . . ?
C2 C1 H1A 108.9 . . ?
Zn1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
Zn1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 110.1(2) . . ?
N1 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N2 C4 C3 112.4(2) . . ?
N2 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
N2 C5 C6 111.9(3) . . ?
N2 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N2 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
O1 C6 C5 111.8(3) . . ?
O1 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
O1 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 C8 110.5(3) . . ?
N2 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
O1 C8 C7 111.5(3) . . ?
O1 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
O1 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C14 118.5(3) . . ?
C10 C9 P1 119.1(2) . . ?
C14 C9 P1 122.3(2) . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C9 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C20 C15 C16 118.9(3) . . ?
C20 C15 P1 122.9(2) . . ?
C16 C15 P1 118.2(2) . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 P1 N1 C3 168.0(2) . . . . ?
C15 P1 N1 C3 54.7(2) . . . . ?
S1 P1 N1 C3 -66.1(2) . . . . ?
C9 P1 N1 Zn1 -8.7(2) . . . 3 ?
C15 P1 N1 Zn1 -121.93(17) . . . 3 ?
S1 P1 N1 Zn1 117.20(15) . . . 3 ?
P1 N1 C3 C4 163.5(2) . . . . ?
Zn1 N1 C3 C4 -19.2(3) 3 . . . ?
C7 N2 C4 C3 -166.8(2) . . . . ?
C5 N2 C4 C3 73.5(3) . . . . ?
Zn1 N2 C4 C3 -46.7(3) 3 . . . ?
N1 C3 C4 N2 47.4(3) . . . . ?
C7 N2 C5 C6 53.6(4) . . . . ?
C4 N2 C5 C6 174.5(3) . . . . ?
Zn1 N2 C5 C6 -73.8(3) 3 . . . ?
C8 O1 C6 C5 57.3(5) . . . . ?
N2 C5 C6 O1 -55.6(4) . . . . ?
C4 N2 C7 C8 -177.6(3) . . . . ?
C5 N2 C7 C8 -55.7(4) . . . . ?
Zn1 N2 C7 C8 71.4(3) 3 . . . ?
C6 O1 C8 C7 -60.2(4) . . . . ?
N2 C7 C8 O1 61.0(4) . . . . ?
N1 P1 C9 C10 51.7(2) . . . . ?
C15 P1 C9 C10 167.1(2) . . . . ?
S1 P1 C9 C10 -78.2(2) . . . . ?
N1 P1 C9 C14 -128.0(3) . . . . ?
C15 P1 C9 C14 -12.6(3) . . . . ?
S1 P1 C9 C14 102.2(2) . . . . ?
C14 C9 C10 C11 0.6(4) . . . . ?
P1 C9 C10 C11 -179.0(2) . . . . ?
C9 C10 C11 C12 -1.5(5) . . . . ?
C10 C11 C12 C13 1.5(5) . . . . ?
C11 C12 C13 C14 -0.8(6) . . . . ?
C12 C13 C14 C9 0.0(6) . . . . ?
C10 C9 C14 C13 0.1(5) . . . . ?
P1 C9 C14 C13 179.7(3) . . . . ?
N1 P1 C15 C20 -140.0(2) . . . . ?
C9 P1 C15 C20 107.2(3) . . . . ?
S1 P1 C15 C20 -11.7(3) . . . . ?
N1 P1 C15 C16 37.5(3) . . . . ?
C9 P1 C15 C16 -75.3(3) . . . . ?
S1 P1 C15 C16 165.8(2) . . . . ?
C20 C15 C16 C17 -0.4(5) . . . . ?
P1 C15 C16 C17 -178.0(3) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C17 C18 C19 C20 0.1(6) . . . . ?
C18 C19 C20 C15 -0.5(5) . . . . ?
C16 C15 C20 C19 0.6(5) . . . . ?
P1 C15 C20 C19 178.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10 S1 0.93 2.98 3.829(3) 152.8 3 yes
C20 H20 S1 0.93 2.73 3.224(3) 114.3 . yes

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.062

